1-{4-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 563882
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1Cc2c(c(nc(n2)C)N(C)C)CC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C19H25N5O2/c1-10-16(11(2)20-17(10)12(3)25)19(26)24-8-7-14-15(9-24)21-13(4)22-18(14)23(5)6/h20H,7-9H2,1-6H3
• InChIKey: ORMNTUXPJYFLFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
• 别名: 1-(4-{[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.458207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3828325
• LogD (pH = 7.4): 1.5733855
• Log P: 1.5764596
• 摩尔折射率: 103.5906 cm^3
• 极化性: 37.34216 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.49
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3